3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one

C15H11F3N4O2 — CID 11667177

IUPAC3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(OC(F)(F)F)cc2CN1/N=C/c1cccnc1
InChIInChI=1S/C15H11F3N4O2/c16-15(17,18)24-12-3-4-13-11(6-12)9-22(14(23)21-13)20-8-10-2-1-5-19-7-10/h1-8H,9H2,(H,21,23)/b20-8+
InChIKeyVFSVVFKYFOAIPV-DNTJNYDQSA-N
MW336.27 g/mol
LogP3.36
Rot. Bonds3

About 3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one

3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one (PubChem CID 11667177) has the molecular formula C15H11F3N4O2 and a molecular weight of 336.27 g/mol. Its IUPAC name is 3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one
PubChem CID11667177
Molecular FormulaC15H11F3N4O2
Molecular Weight336.27 g/mol
Exact Mass336.08
IUPAC Name3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(OC(F)(F)F)cc2CN1/N=C/c1cccnc1
InChIInChI=1S/C15H11F3N4O2/c16-15(17,18)24-12-3-4-13-11(6-12)9-22(14(23)21-13)20-8-10-2-1-5-19-7-10/h1-8H,9H2,(H,21,23)/b20-8+
InChIKeyVFSVVFKYFOAIPV-DNTJNYDQSA-N
XLogP3.36
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one (CID 11667177) is 3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one is O=C1Nc2ccc(OC(F)(F)F)cc2CN1/N=C/c1cccnc1.
What is the InChIKey of 3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one?
The InChIKey is VFSVVFKYFOAIPV-DNTJNYDQSA-N. The full InChI is InChI=1S/C15H11F3N4O2/c16-15(17,18)24-12-3-4-13-11(6-12)9-22(14(23)21-13)20-8-10-2-1-5-19-7-10/h1-8H,9H2,(H,21,23)/b20-8+.
What are the key properties of 3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one?
3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one has a molecular weight of 336.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 11667177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).